(1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H49Cl2N5O5 — CID 59115489

About (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59115489) has the molecular formula C34H49Cl2N5O5 and a molecular weight of 678.70 g/mol. Its IUPAC name is (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59115489
• Molecular Formula: C34H49Cl2N5O5
• Molecular Weight: 678.70 g/mol
• Exact Mass: 677.31
• IUPAC Name: (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC13CC4CC(CC(C4)C1)C3)C(C)(C)C)C2(Cl)Cl
• InChI: InChI=1S/C34H49Cl2N5O5/c1-6-8-10-23(26(42)29(44)37-11-9-7-2)38-28(43)25-24-22(34(24,35)36)18-41(25)30(45)27(32(3,4)5)39-31(46)40-33-15-19-12-20(16-33)14-21(13-19)17-33/h6-7,19-25,27H,1-2,8-18H2,3-5H3,(H,37,44)(H,38,43)(H2,39,40,46)/t19?,20?,21?,22-,23?,24-,25-,27?,33?/m0/s1
• InChIKey: NQNWQDYTNQIPDF-IYNCBQMNSA-N
• XLogP: 4.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59115489) is (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC13CC4CC(CC(C4)C1)C3)C(C)(C)C)C2(Cl)Cl.

What is the InChIKey of (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NQNWQDYTNQIPDF-IYNCBQMNSA-N. The full InChI is InChI=1S/C34H49Cl2N5O5/c1-6-8-10-23(26(42)29(44)37-11-9-7-2)38-28(43)25-24-22(34(24,35)36)18-41(25)30(45)27(32(3,4)5)39-31(46)40-33-15-19-12-20(16-33)14-21(13-19)17-33/h6-7,19-25,27H,1-2,8-18H2,3-5H3,(H,37,44)(H,38,43)(H2,39,40,46)/t19?,20?,21?,22-,23?,24-,25-,27?,33?/m0/s1.

What are the key properties of (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 678.70 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).